A new crystalline form of carbon based on the C36 fullerene: Simulating its crystal and electronic structure

A new crystalline allotropic form of carbon consisting of covalently bound fullerenes C36 of symmetry D6h is suggested. The structure of the unit cell of this compound was simulated. The unit-cell parameters obtained (a=b=6.695 Å and c=6.763 Å) are close to experimental data. The band structure of the spectrum of valence electrons was calculated by the method of crystal orbitals. The bandgap was found to be ∼1.9 eV. The energy-band structure of quasi-one-dimensional macromolecules [C36]n(n⩾1) is discussed depending on the way in which the monomers are bound in them.